Information card for entry 2241837

Structure parameters

• Common name: aryl cyclohexyl nonanoid
• Chemical name: 3,5-Dihydroxy-2-[9-(4-hydroxyphenyl)nonanoyl]cyclohexa-2,4-dien-1-one
• Formula: C21 H26 O5
• Calculated formula: C21 H26 O5
• Title of publication: Crystal structure of an aryl cyclohexyl nonanoid, an antiproliferative molecule isolated from the spice <i>Myristica malabarica</i>
• Authors of publication: Bauri, Ajoy Kumar; Foro, Sabine; Do, Nhu Quynh Nguyen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 1408 - 1411
• a: 5.663 ± 0.0008 Å
• b: 8.707 ± 0.001 Å
• c: 20.152 ± 0.003 Å
• α: 81.69 ± 0.01°
• β: 86.48 ± 0.01°
• γ: 88.48 ± 0.01°
• Cell volume: 981.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes